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PUBCHEM-ZINC01775826

 MMsINC code: MMs02820529
Type: Neutral
Formula: C24H25NO6
SMILES:   O(C(=O)CCCOc1ccc(cc1)CC)c1ccc(cc1OC)\C=C(/C#N)\C(OC)=O
InChI:   InChI=1/C24H25NO6/c1-4-17-7-10-20(11-8-17)30-13-5-6-23(26)31-21-12-9-18(15-22(21)28-2)14-19(16-25)24(27)29-3/h7-12,14-15H,4-6,13H2,1-3H3/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.97348  SlogP: 4.10215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276213  Sterimol/B1: 3.23677  Sterimol/B2: 3.55662  Sterimol/B3: 4.48465
  Sterimol/B4: 7.70112  Sterimol/L: 25.359 
 
 Surface and Volume Properties
  Accessible surface: 777.496  Positive charged surface: 527.91  Negative charged surface: 249.586  Volume: 412.25
  Hydrophobic surface: 614.731  Hydrophilic surface: 162.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.